β-aminobutyric acid benzyl ester·p-toluenesulfonate

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: β-aminobutyric acid benzyl ester·p-toluenesulfonate
• 英文别名: benzyl DL-3-aminobutyrate toluenesulfonic acid salt；beta-Aminobutyric acid benzyl ester.p-toluenesulfonate；benzyl 3-aminobutanoate;4-methylbenzenesulfonic acid
• 化学式: C₇H₈O₃S*C₁₁H₁₅NO₂
• 分子量: 365.45
• InChiKey: OIXJEZRKCNXQSF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.71
• 重原子数：
  25
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  115
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-(氯甲基)苯甲酰氯 、 β-aminobutyric acid benzyl ester·p-toluenesulfonate 在 三乙胺 作用下， 以 氯仿 为溶剂， 反应 2.0h， 以84%的产率得到Benzyl N-(3-chloromethylbenzoyl)-DL-3-aminobutyrate
  参考文献：
  名称：

  Design, synthesis, and in vitro activities of benzamide-core glycoprotein IIb/IIIa antagonists: 2,3-Diaminopropionic acid derivatives as surrogates of aspartic acid

  摘要：

  In an effort to discover novel nonpeptide glycoprotein IIb/IIIa (GPIIb/lIIa, alpha(IIb)/beta 3) inhibitors, we investigated RGD mimetics featuring a 3-substituted benzoic acid as the core, benzamidine as the basic moiety, and a series of beta- and alpha-substituted beta-alanine derivatives as aspartic acid surrogates. It was found that the use of beta-methyl beta-alanine slightly improved the anti-aggregant potency in human platelet-rich plasma over the unsubstituted beta-alanine compound, while alpha-substitution with a trifluoromethyl group resulted in considerable loss in activity. Significant enhancement (up to 100-fold) in potency was obtained when the beta-alanine was replaced with N-2-substituted L-2,3-diaminopropionic acid derivatives. Among the three types of cc-substituents (carbamate, amide, and sulfonamide) investigated, no apparent preference was observed with respect to in vitro potency. However, alkyl groups were more favorable than arylalkyl groups (Cbz) in the carbamate analogues. We also investigated piperidine, piperazine, and N-formamidinopiperidine as replacements for the benzamidine moiety. The former two replacements led to a drop in potency while the latter replacement resulted in maintenance of activity as compared with the corresponding benzamidine analogue. (C) 1997 The DuPont Merck Pharmaceutical Company. Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0968-0896(97)00013-8
• 作为产物：
  描述：

  DL-3-氨基-N-丁酸 、 对甲苯磺酸 、 苯甲醇 以 苯 、 乙醚 、 正己烷 为溶剂， 生成 β-aminobutyric acid benzyl ester·p-toluenesulfonate
  参考文献：
  名称：

  ACRYLAMIDE DERIVATIVES AND POLYMERS CONTAINING SAID DERIVATIVES

  摘要：

  公开号：

  EP1147076B1

文献信息

• [EN] COMPOUNDS CONTAINING BASIC AND ACIDIC TERMINI USEFUL AS FIBRINOGEN RECEPTOR ANTAGONISTS<br/>[FR] COMPOSES CONTENANT DES TERMINAISONS BASIQUES ET ACIDES UTILES EN TANT QU'ANTAGONISTES DES RECEPTEURS DE FIBRINOGENE
  申请人：THE DU PONT MERCK PHARMACEUTICAL COMPANY

  公开号：WO1995018111A1

  公开（公告）日：1995-07-06

  (EN) This invention relates to novel compounds containing basic and acidic termini, pharmaceutical compositions containing such compounds, processes for preparing such compounds, and to methods of using these compounds, alone or in combination with other therapeutic agents, for the inhibition of platelet aggregation, as thrombolytics, and/or for the treatment of thromboembolic disorders.(FR) Nouveaux composés contenant des terminaisons basiques et acides, compositions pharmaceutiques contenant lesdits composés, procédés pour préparer lesdits composés et procédés d'utilisation desdits composés, seuls ou en combinaison avec d'autres agents thérapeutiques, afin d'inhiber l'agrégation plaquettaire, afin de servir d'agents thrombolytiques, et/ou afin de traiter des troubles thromboemboliques.

  该发明涉及新型化合物，其含有碱性和酸性末端，含有这种化合物的制药组合物，制备这种化合物的方法，以及使用这些化合物的方法，单独或与其他治疗剂联合使用，用于抑制血小板聚集，作为溶栓剂以及治疗血栓栓塞性疾病。
• Acrylamide derivatives and polymers containing said derivatives
  申请人：Okano Terou

  公开号：US06495645B1

  公开（公告）日：2002-12-17

  An acrylamide derivative of the following general formula (I) is used to prepare a polymer or copolymer: wherein R1 represents a hydrogen atom, a straight-chain or branched alkyl group containing 1 to 4 carbon atoms or a C3-6 cycloalkyl group, R2 and R3 each independently represent an alkylene group containing 1 to 6 carbon atoms or R2 and R3 may be combined to form a ring, X represents a hydrogen atom, an amino group, a hydroxyl group, a halogen atom, a carboxyl group or a —COOR4 group wherein R4 represents a C1-6 straight-chain or branched alkyl, C3-6 cycloalkyl, phenyl, substituted phenyl, benzyl or substituted benzyl group, and Y represents an amino group, a halogen atom, a carboxyl group or a —COOR4 group wherein R4 represents a C1-6 straight-chain or branched alkyl, C3-6 cycloalkyl, phenyl, substituted phenyl, benzyl or substituted benzyl group. The thus obtained polymer or copolymer is a polymer or hydrogel incorporating many functional groups while maintaining the sensitive temperature response.

  以下通式（I）的丙烯酰胺衍生物用于制备聚合物或共聚物： 其中R1代表氢原子，含有1至4个碳原子的直链或支链烷基或C3-6环烷基，R2和R3各自独立地代表含有1至6个碳原子的烷基或R2和R3可以结合形成环，X代表氢原子，氨基，羟基，卤素原子，羧基或—COOR4基团，其中R4代表C1-6直链或支链烷基，C3-6环烷基，苯基，取代苯基，苄基或取代苄基基团，而Y代表氨基，卤素原子，羧基或—COOR4基团，其中R4代表C1-6直链或支链烷基，C3-6环烷基，苯基，取代苯基，苄基或取代苄基基团。因此得到的聚合物或共聚物是一种聚合物或水凝胶，它包含许多功能基团，同时保持敏感的温度响应。
• US5563158A
  申请人：——

  公开号：US5563158A

  公开（公告）日：1996-10-08
• US5691329A
  申请人：——

  公开号：US5691329A

  公开（公告）日：1997-11-25
• US6495645B1
  申请人：——

  公开号：US6495645B1

  公开（公告）日：2002-12-17